REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lwq_1_B DATA FIRST_RESID 4 DATA SEQUENCE RIRKcPKcGR YTLKEVcPVc GEKTKVAHPP RFSPEDPYGE YRRRWKREVL DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.363 176.300 0.104 0.000 0.893 4 R CA 0.000 56.143 56.100 0.072 0.000 0.921 4 R CB 0.000 30.330 30.300 0.051 0.000 0.687 5 I N 3.190 123.854 120.570 0.158 0.000 2.496 5 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 5 I C 0.121 176.349 176.117 0.186 0.000 1.080 5 I CA 0.332 61.737 61.300 0.175 0.000 1.404 5 I CB 0.776 38.883 38.000 0.179 0.000 1.403 5 I HN 0.087 nan 8.210 nan 0.000 0.539 6 R N 5.333 125.932 120.500 0.166 0.000 2.930 6 R HA 0.698 5.038 4.340 -0.000 0.000 0.257 6 R C -0.915 175.402 176.300 0.029 0.000 1.107 6 R CA -1.184 54.974 56.100 0.097 0.000 0.999 6 R CB 2.228 32.562 30.300 0.058 0.000 1.209 6 R HN 0.417 nan 8.270 nan 0.000 0.486 7 K N 0.624 120.974 120.400 -0.083 0.000 2.535 7 K HA 0.203 4.523 4.320 -0.000 0.000 0.251 7 K C -1.353 175.149 176.600 -0.163 0.000 0.942 7 K CA -0.573 55.556 56.287 -0.262 0.000 0.798 7 K CB 2.315 34.541 32.500 -0.457 0.000 1.267 7 K HN 0.642 nan 8.250 nan 0.000 0.434 8 c N 5.915 124.421 118.600 -0.157 0.000 2.651 8 c HA 0.220 4.790 4.570 -0.000 0.000 0.410 8 c C -1.249 172.781 174.090 -0.101 0.000 1.372 8 c CA -1.547 54.724 56.329 -0.096 0.000 1.707 8 c CB -0.134 42.330 42.510 -0.076 0.000 2.501 8 c HN 0.613 nan 8.230 nan 0.000 0.598 9 P HA -0.036 nan 4.420 nan 0.000 0.233 9 P C 1.010 178.283 177.300 -0.046 0.000 1.167 9 P CA 1.084 64.151 63.100 -0.055 0.000 0.770 9 P CB 0.039 31.721 31.700 -0.030 0.000 0.837 10 K N -0.250 120.124 120.400 -0.043 0.000 2.214 10 K HA -0.018 4.302 4.320 -0.000 0.000 0.210 10 K C 1.825 178.403 176.600 -0.036 0.000 1.036 10 K CA 1.010 57.278 56.287 -0.032 0.000 0.958 10 K CB -0.561 31.925 32.500 -0.023 0.000 0.973 10 K HN 0.117 nan 8.250 nan 0.000 0.466 11 c N 0.219 118.795 118.600 -0.040 0.000 2.435 11 c HA 0.294 4.864 4.570 -0.000 0.000 0.279 11 c C 1.724 175.781 174.090 -0.055 0.000 1.321 11 c CA 0.082 56.388 56.329 -0.039 0.000 1.752 11 c CB -1.242 41.248 42.510 -0.032 0.000 1.959 11 c HN 0.778 nan 8.230 nan 0.000 0.500 12 G N 0.723 109.468 108.800 -0.092 0.000 2.143 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 12 G C 0.117 174.900 174.900 -0.194 0.000 0.991 12 G CA 0.442 45.456 45.100 -0.143 0.000 0.689 12 G HN 0.865 nan 8.290 nan 0.000 0.522 13 R N -0.159 120.254 120.500 -0.145 0.000 2.490 13 R HA 0.571 4.911 4.340 -0.000 0.000 0.280 13 R C -0.335 175.855 176.300 -0.184 0.000 1.077 13 R CA -0.461 55.582 56.100 -0.094 0.000 1.065 13 R CB 0.054 30.333 30.300 -0.034 0.000 1.003 13 R HN 0.210 nan 8.270 nan 0.000 0.470 14 Y N 1.947 122.244 120.300 -0.004 0.000 2.323 14 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 14 Y C 0.605 176.506 175.900 0.002 0.000 1.092 14 Y CA 0.330 58.427 58.100 -0.004 0.000 1.150 14 Y CB 2.172 40.627 38.460 -0.009 0.000 1.200 14 Y HN 0.743 nan 8.280 nan 0.000 0.472 15 T N 2.465 117.124 114.554 0.174 0.000 2.786 15 T HA 0.323 4.673 4.350 -0.000 0.000 0.316 15 T C -0.267 174.489 174.700 0.092 0.000 1.503 15 T CA -0.616 61.544 62.100 0.100 0.000 1.019 15 T CB 0.643 69.542 68.868 0.051 0.000 1.415 15 T HN 0.608 nan 8.240 nan 0.000 0.496 16 L N 0.923 122.186 121.223 0.066 0.000 2.554 16 L HA 0.381 4.721 4.340 -0.000 0.000 0.225 16 L C 1.093 177.988 176.870 0.042 0.000 1.104 16 L CA 0.012 54.886 54.840 0.056 0.000 0.866 16 L CB -0.115 41.971 42.059 0.046 0.000 1.047 16 L HN 0.410 nan 8.230 nan 0.000 0.468 17 K N 0.324 120.745 120.400 0.035 0.000 2.102 17 K HA 0.135 4.455 4.320 -0.000 0.000 0.244 17 K C 0.537 177.150 176.600 0.021 0.000 1.021 17 K CA -0.260 56.042 56.287 0.024 0.000 0.913 17 K CB 0.760 33.272 32.500 0.020 0.000 1.062 17 K HN -0.032 nan 8.250 nan 0.000 0.485 18 E N 0.042 120.251 120.200 0.016 0.000 2.472 18 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 18 E C -0.517 176.088 176.600 0.007 0.000 1.033 18 E CA 0.121 56.528 56.400 0.013 0.000 0.886 18 E CB 0.731 30.439 29.700 0.012 0.000 0.944 18 E HN 0.119 nan 8.360 nan 0.000 0.492 19 V N 1.612 121.529 119.914 0.006 0.000 2.409 19 V HA 0.077 4.197 4.120 -0.000 0.000 0.291 19 V C 0.109 176.204 176.094 0.001 0.000 1.020 19 V CA -1.101 61.200 62.300 0.003 0.000 0.848 19 V CB 1.405 33.230 31.823 0.004 0.000 0.990 19 V HN 0.267 nan 8.190 nan 0.000 0.430 20 c N 9.303 127.900 118.600 -0.005 0.000 2.271 20 c HA 0.082 4.652 4.570 -0.000 0.000 0.397 20 c C -0.514 173.575 174.090 -0.003 0.000 1.533 20 c CA -0.348 55.975 56.329 -0.009 0.000 1.433 20 c CB -0.058 42.442 42.510 -0.017 0.000 2.511 20 c HN 0.809 nan 8.230 nan 0.000 0.610 21 P HA 0.037 nan 4.420 nan 0.000 0.249 21 P C 1.097 178.399 177.300 0.003 0.000 1.229 21 P CA 0.619 63.721 63.100 0.005 0.000 0.788 21 P CB 0.123 31.829 31.700 0.010 0.000 1.072 22 V N -0.002 119.911 119.914 -0.000 0.000 2.403 22 V HA -0.097 4.023 4.120 -0.000 0.000 0.239 22 V C 2.380 178.472 176.094 -0.004 0.000 1.041 22 V CA 2.127 64.426 62.300 -0.002 0.000 1.051 22 V CB -0.570 31.251 31.823 -0.005 0.000 0.704 22 V HN 0.247 nan 8.190 nan 0.000 0.472 23 c N -1.333 117.263 118.600 -0.007 0.000 3.097 23 c HA 0.696 5.266 4.570 -0.000 0.000 0.335 23 c C 1.973 176.059 174.090 -0.006 0.000 1.283 23 c CA 0.078 56.402 56.329 -0.008 0.000 1.778 23 c CB 0.256 42.758 42.510 -0.012 0.000 2.365 23 c HN 0.828 nan 8.230 nan 0.000 0.627 24 G N 0.724 109.521 108.800 -0.006 0.000 2.213 24 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 24 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 24 G C -0.150 174.747 174.900 -0.004 0.000 0.991 24 G CA 0.293 45.391 45.100 -0.004 0.000 0.629 24 G HN 0.540 nan 8.290 nan 0.000 0.517 25 E N 0.849 121.045 120.200 -0.008 0.000 2.408 25 E HA 0.371 4.721 4.350 -0.000 0.000 0.259 25 E C 0.591 177.187 176.600 -0.008 0.000 1.110 25 E CA -0.061 56.335 56.400 -0.008 0.000 0.929 25 E CB 0.396 30.089 29.700 -0.012 0.000 0.971 25 E HN 0.249 nan 8.360 nan 0.000 0.438 26 K N 0.939 121.336 120.400 -0.005 0.000 2.401 26 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 26 K C 0.153 176.748 176.600 -0.007 0.000 1.018 26 K CA 0.016 56.301 56.287 -0.002 0.000 0.981 26 K CB 0.375 32.876 32.500 0.002 0.000 0.933 26 K HN 0.515 nan 8.250 nan 0.000 0.477 27 T N -0.188 114.362 114.554 -0.006 0.000 2.902 27 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 27 T C -0.273 174.425 174.700 -0.003 0.000 0.992 27 T CA -0.860 61.232 62.100 -0.014 0.000 1.015 27 T CB 1.214 70.075 68.868 -0.011 0.000 1.044 27 T HN 0.239 nan 8.240 nan 0.000 0.520 28 K N 0.392 120.787 120.400 -0.007 0.000 2.444 28 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 28 K C -1.000 175.617 176.600 0.029 0.000 0.993 28 K CA -0.871 55.423 56.287 0.013 0.000 0.847 28 K CB 2.065 34.572 32.500 0.013 0.000 1.340 28 K HN 0.505 nan 8.250 nan 0.000 0.446 29 V N 2.830 122.779 119.914 0.057 0.000 2.493 29 V HA -0.017 4.103 4.120 -0.000 0.000 0.292 29 V C 1.270 177.428 176.094 0.106 0.000 1.016 29 V CA 0.658 63.019 62.300 0.101 0.000 1.097 29 V CB 0.666 32.558 31.823 0.116 0.000 0.947 29 V HN 0.979 nan 8.190 nan 0.000 0.479 30 A N 4.728 127.620 122.820 0.121 0.000 2.070 30 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 30 A C 1.011 178.567 177.584 -0.047 0.000 1.159 30 A CA 0.918 52.990 52.037 0.058 0.000 0.656 30 A CB -0.503 18.593 19.000 0.160 0.000 0.800 30 A HN 0.872 nan 8.150 nan 0.000 0.453 31 H N 0.199 119.321 119.070 0.087 0.000 2.525 31 H HA 0.300 4.856 4.556 -0.000 0.000 0.339 31 H C -2.244 173.122 175.328 0.064 0.000 1.109 31 H CA -1.669 54.421 56.048 0.070 0.000 1.352 31 H CB 0.285 30.081 29.762 0.057 0.000 1.461 31 H HN 0.182 nan 8.280 nan 0.000 0.533 32 P HA 0.102 nan 4.420 nan 0.000 0.271 32 P C -2.279 175.104 177.300 0.137 0.000 1.218 32 P CA -1.050 62.123 63.100 0.120 0.000 0.780 32 P CB -0.246 31.509 31.700 0.092 0.000 0.901 33 P HA 0.143 nan 4.420 nan 0.000 0.267 33 P C -0.037 177.349 177.300 0.143 0.000 1.200 33 P CA 0.085 63.259 63.100 0.124 0.000 0.772 33 P CB 0.512 32.291 31.700 0.131 0.000 0.855 34 R N 1.443 122.015 120.500 0.120 0.000 2.543 34 R HA 0.360 4.700 4.340 -0.000 0.000 0.277 34 R C -0.339 176.066 176.300 0.175 0.000 1.074 34 R CA 0.040 56.215 56.100 0.125 0.000 1.076 34 R CB 0.155 30.495 30.300 0.066 0.000 0.993 34 R HN 0.441 nan 8.270 nan 0.000 0.459 35 F N 0.725 120.688 119.950 0.021 0.000 2.551 35 F HA 0.373 4.900 4.527 -0.000 0.000 0.316 35 F C -0.854 174.945 175.800 -0.002 0.000 1.089 35 F CA -0.498 57.511 58.000 0.015 0.000 0.915 35 F CB 1.852 40.867 39.000 0.024 0.000 1.186 35 F HN 0.373 nan 8.300 nan 0.000 0.456 36 S N 6.773 121.932 115.700 -0.902 0.000 2.454 36 S HA 0.349 4.819 4.470 -0.000 0.000 0.306 36 S C -2.149 171.863 174.600 -0.980 0.000 1.100 36 S CA -1.274 56.521 58.200 -0.674 0.000 1.087 36 S CB 1.676 64.613 63.200 -0.440 0.000 1.019 36 S HN 0.569 nan 8.310 nan 0.000 0.480 37 P HA -0.068 nan 4.420 nan 0.000 0.231 37 P C 0.282 177.484 177.300 -0.163 0.000 1.158 37 P CA 0.979 63.988 63.100 -0.151 0.000 0.763 37 P CB 0.243 31.936 31.700 -0.012 0.000 0.805 38 E N -0.714 119.342 120.200 -0.241 0.000 2.276 38 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 38 E C 0.352 176.830 176.600 -0.204 0.000 0.983 38 E CA 0.006 56.302 56.400 -0.174 0.000 0.861 38 E CB -0.707 28.898 29.700 -0.159 0.000 0.817 38 E HN -0.003 nan 8.360 nan 0.000 0.485 39 D N 0.380 120.574 120.400 -0.343 0.000 3.091 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.215 39 D C -1.845 174.329 176.300 -0.209 0.000 1.214 39 D CA 0.172 53.992 54.000 -0.299 0.000 0.870 39 D CB 0.004 40.717 40.800 -0.145 0.000 0.874 39 D HN 0.103 nan 8.370 nan 0.000 0.393 40 P HA -0.090 nan 4.420 nan 0.000 0.221 40 P C 0.561 177.792 177.300 -0.114 0.000 1.150 40 P CA 1.192 64.071 63.100 -0.368 0.000 0.800 40 P CB 0.054 31.290 31.700 -0.773 0.000 0.787 41 Y N -2.422 117.925 120.300 0.078 0.000 2.660 41 Y HA 0.411 4.961 4.550 0.000 0.000 0.254 41 Y C 2.234 178.251 175.900 0.196 0.000 1.176 41 Y CA -0.557 57.643 58.100 0.167 0.000 1.195 41 Y CB -0.251 38.270 38.460 0.102 0.000 1.190 41 Y HN -0.124 nan 8.280 nan 0.000 0.535 42 G N 1.008 109.937 108.800 0.216 0.000 2.469 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 42 G C 1.386 176.385 174.900 0.165 0.000 1.150 42 G CA 1.313 46.524 45.100 0.185 0.000 0.763 42 G HN 0.498 nan 8.290 nan 0.000 0.561 43 E N -0.674 119.600 120.200 0.123 0.000 2.114 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 43 E C 2.063 178.567 176.600 -0.161 0.000 1.008 43 E CA 1.455 57.814 56.400 -0.069 0.000 0.810 43 E CB -0.194 29.395 29.700 -0.185 0.000 0.739 43 E HN 0.674 nan 8.360 nan 0.000 0.456 44 Y N -0.683 119.706 120.300 0.150 0.000 2.436 44 Y HA 0.122 4.672 4.550 -0.000 0.000 0.288 44 Y C 2.438 178.466 175.900 0.212 0.000 1.112 44 Y CA 0.609 58.796 58.100 0.144 0.000 1.220 44 Y CB -0.110 38.408 38.460 0.097 0.000 1.073 44 Y HN -0.079 nan 8.280 nan 0.000 0.552 45 R N 0.939 121.671 120.500 0.387 0.000 2.082 45 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 45 R C 2.207 178.765 176.300 0.430 0.000 1.136 45 R CA 1.942 58.332 56.100 0.484 0.000 0.935 45 R CB -0.191 30.360 30.300 0.417 0.000 0.842 45 R HN 0.215 nan 8.270 nan 0.000 0.430 46 R N -0.154 120.483 120.500 0.227 0.000 2.119 46 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 46 R C 2.523 178.858 176.300 0.060 0.000 1.146 46 R CA 2.247 58.404 56.100 0.095 0.000 0.962 46 R CB -0.288 30.041 30.300 0.048 0.000 0.863 46 R HN 0.296 nan 8.270 nan 0.000 0.442 47 R N -0.746 119.810 120.500 0.094 0.000 2.083 47 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 47 R C 2.093 178.474 176.300 0.134 0.000 1.137 47 R CA 1.816 57.965 56.100 0.082 0.000 0.951 47 R CB -0.473 29.871 30.300 0.074 0.000 0.851 47 R HN 0.405 nan 8.270 nan 0.000 0.434 48 W N 2.226 123.556 121.300 0.051 0.000 2.374 48 W HA -0.188 4.472 4.660 -0.000 0.000 0.288 48 W C 1.890 178.431 176.519 0.035 0.000 1.218 48 W CA 1.215 58.589 57.345 0.047 0.000 1.245 48 W CB -0.087 29.409 29.460 0.060 0.000 1.126 48 W HN -0.091 nan 8.180 nan 0.000 0.545 49 K N 0.406 120.523 120.400 -0.471 0.000 2.062 49 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 49 K C 2.300 178.654 176.600 -0.410 0.000 1.051 49 K CA 1.275 57.100 56.287 -0.769 0.000 0.941 49 K CB -0.287 31.929 32.500 -0.473 0.000 0.719 49 K HN 0.054 nan 8.250 nan 0.000 0.440 50 R N 0.468 120.841 120.500 -0.212 0.000 2.159 50 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 50 R C 2.139 178.365 176.300 -0.123 0.000 1.131 50 R CA 1.639 57.659 56.100 -0.133 0.000 0.982 50 R CB -0.058 30.199 30.300 -0.072 0.000 0.868 50 R HN 0.386 nan 8.270 nan 0.000 0.453 51 E N 0.251 120.372 120.200 -0.132 0.000 2.112 51 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 51 E C 1.505 178.040 176.600 -0.108 0.000 0.979 51 E CA 0.789 57.140 56.400 -0.082 0.000 0.814 51 E CB 0.332 30.018 29.700 -0.024 0.000 0.762 51 E HN 0.088 nan 8.360 nan 0.000 0.460 52 V N 1.212 121.004 119.914 -0.202 0.000 3.383 52 V HA -0.148 3.972 4.120 -0.000 0.000 0.272 52 V C 1.723 177.734 176.094 -0.139 0.000 1.181 52 V CA 1.014 63.206 62.300 -0.180 0.000 1.171 52 V CB -0.476 31.167 31.823 -0.300 0.000 0.800 52 V HN 0.312 nan 8.190 nan 0.000 0.515 53 L N -1.174 119.970 121.223 -0.132 0.000 2.713 53 L HA 0.661 5.001 4.340 -0.000 0.000 0.223 53 L C 1.078 177.907 176.870 -0.068 0.000 1.040 53 L CA 0.618 55.399 54.840 -0.100 0.000 0.894 53 L CB 0.229 42.219 42.059 -0.115 0.000 1.361 53 L HN 0.448 nan 8.230 nan 0.000 0.490 54 G N 0.000 108.761 108.800 -0.065 0.000 5.446 54 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 54 G HN 0.000 nan 8.290 nan 0.000 0.925